N-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 547288
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: n1c(onc1CCNC(=O)C1Cc2c(OC1)cccc2)C1CCC1
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCCc1noc(n1)C1CCC1
• InChI: InChI=1S/C18H21N3O3/c22-17(14-10-13-4-1-2-7-15(13)23-11-14)19-9-8-16-20-18(24-21-16)12-5-3-6-12/h1-2,4,7,12,14H,3,5-6,8-11H2,(H,19,22)
• InChIKey: GQILLWIOEPDNAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethyl]chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.923053
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6324246
• LogD (pH = 7.4): 2.6324246
• Log P: 2.6324246
• 摩尔折射率: 89.1163 cm^3
• 极化性: 33.822624 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.06
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5